In silico identification of potential inhibitors against main protease of SARS-CoV-2 6LU7 from Andrographis panniculata via molecular docking, binding energy calculations and molecular dynamics simulation studies.

BACKGROUND: The ongoing global outbreak of new corona virus (SARS-CoV-2) has been recognized as global public health concern since it causes high morbidity and mortality every day. Due to the rapid spreading and re-emerging, we need to find a potent drug against SARS-CoV-2. Synthetic drugs, such as hydroxychloroquine, remdisivir have paid more attention and the effects of these drugs are still under investigation, due to their severe side effects. Therefore, the aim of the present study was performed to identify the potential inhibitor against main protease SARS-CoV-2 6LU7. OBJECTIVE: In this study, RO5, ADME properties, molecular dynamic simulations and free binding energy prediction were mainly investigated. RESULTS: The molecular docking study findings revealed that andrographolide had higher binding affinity among the selected natural diterpenoids compared to co-crystal native ligand inhibitor N3. The persistent inhibition of Ki for diterpenoids was analogous. Furthermore, the simulations of molecular dynamics and free binding energy findings have shown that andrographolide possesses a large amount of dynamic properties such as stability, flexibility and binding energy. CONCLUSION: In conclusion, findings of the current study suggest that selected diterpenoids were predicted to be the significant phytonutrient-based inhibitor against SARS-CoV-2 6LU7 (Mpro). However, preclinical and clinical trials are needed for the further scientific validation before use.

The Prevalence and Determinants of Hand and Face Dermatitis during COVID-19 Pandemic: A Population-Based Survey.

BACKGROUND: During the current COVID-19 pandemic, prevention is the key to limiting the spread of this disease. The frequent handwashing and use of sanitizers resulted in notable skin changes among some individuals. The aim of the study was to determine the prevalence and determinants of the new onset of dermatitis during the COVID-19 pandemic in a university population from Saudi Arabia. METHODS: A cross-sectional study was conducted using a self-administered online questionnaire by sending an invitation link to students and employees of Prince Sattam Bin Abdulaziz University in June 2020. A chi-squared test was used to note differences regarding hand and face dermatitis. RESULTS: Of the total 2356 participants, 34.8% reported skin changes or symptoms over hands, and 15.3% reported skin changes on their face during this pandemic. 88.7% of the participants reported a change in handwashing habits during the COVID-19 pandemic, and 62.2% of participants were not using any hand sanitizers before COVID-19 but began using them during the pandemic. There were significantly higher percentage of skin conditions in females (on hands (ScH): 42.6% and face (ScF):19.2%), individuals working in environments requiring frequent handwashing (ScH: 40.3% vs. ScF: 17.2%), those working in facilities where they have to interact with people during the pandemic (ScH: 41.1% vs. ScF: 18.7%), those encountering COVID-19 patients (ScH: 48.6% vs. ScF: 24.8%), those exposed to chemicals (ScH: 48.6% vs. ScF: 24.8%), and healthcare workers (ScH: 51.3% vs. ScF: 24.3%). CONCLUSION: It was found that during the pandemic, skin changes were common among the general population as well as among healthcare workers. The frequency of handwashing and the use of alcohol-based sanitizers were contributing factors for dermatitis. Although hygiene is an extremely important preventive measure in this pandemic, maintaining skin integrity is also vital. Appropriate knowledge and good practice can prevent dermatitis in this pandemic, with regular hydration of the skin being a key factor.